vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 02:18:00 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 6 2.77 8 2.77 2 2.77 3 2.77 9 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80 20 2.81 6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80 29 2.80 8 0.164 0.165 0.000- 5 2.77 16 2.77 4 2.77 6 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80 28 2.81 10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 12 2.77 5 2.77 28 2.80 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 8 2.77 16 2.77 13 2.77 31 2.80 21 2.80 22 2.81 16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77 20 2.77 5 2.80 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.81 20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.81 10 2.81 21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.76 31 2.77 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.999 0.079- 46 2.76 39 2.76 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77 26 2.77 8 2.80 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 8 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77 27 2.77 14 2.80 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.77 12 2.80 3 2.80 4 2.80 27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.80 10 2.80 9 2.81 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.76 22 2.77 37 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78 24 2.78 9 2.80 6 2.80 4 2.80 33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78 43 2.78 42 2.78 50 2.80 51 2.83 34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.77 36 2.78 53 2.78 55 2.79 51 2.83 35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 20 2.78 57 2.78 46 2.79 44 2.79 24 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.80 37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.80 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.79 64 2.80 39 0.332 0.081 0.157- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 25 2.77 43 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.81 42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 25 2.76 37 2.77 48 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.581 0.157- 25 2.76 27 2.76 26 2.76 49 2.77 41 2.77 45 2.77 34 2.77 42 2.78 33 2.78 53 2.78 47 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.80 45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.79 62 2.82 46 0.081 0.081 0.157- 24 2.76 32 2.76 23 2.76 44 2.77 47 2.77 48 2.77 39 2.77 45 2.77 35 2.79 57 2.79 59 2.80 63 2.80 47 0.081 0.832 0.156- 26 2.76 28 2.76 32 2.76 48 2.77 40 2.77 46 2.77 45 2.77 34 2.77 53 2.77 43 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 42 2.77 47 2.77 30 2.77 32 2.77 40 2.77 29 2.77 37 2.77 44 2.77 46 2.77 59 2.79 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.72 42 2.75 33 2.75 60 2.76 65 2.76 52 2.76 43 2.77 62 2.77 50 2.79 51 2.79 53 2.80 50 0.416 0.162 0.235- 56 2.76 61 2.77 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80 51 2.80 51 0.164 0.415 0.237- 55 2.78 58 2.79 49 2.79 53 2.79 35 2.80 57 2.80 50 2.80 33 2.83 34 2.83 52 0.666 0.163 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.76 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.80 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.79 40 2.80 37 2.80 57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 46 2.79 58 2.79 39 2.79 51 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.79 55 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.77 52 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.77 57 2.77 63 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.416 0.664 0.236- 66 2.74 64 2.76 61 2.76 53 2.76 63 2.77 60 2.77 49 2.77 41 2.81 43 2.82 45 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80 46 2.80 64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80 38 2.80 65 0.501 0.369 0.325- 69 0.98 66 1.57 67 2.38 49 2.76 66 0.419 0.530 0.316- 69 1.05 65 1.57 67 2.33 49 2.72 62 2.74 67 0.257 0.456 0.322- 70 1.02 68 1.59 69 1.60 66 2.33 65 2.38 68 0.094 0.563 0.321- 70 0.99 67 1.59 69 0.405 0.447 0.325- 65 0.98 66 1.05 67 1.60 70 0.163 0.463 0.316- 68 0.99 67 1.02 71 0.564 0.451 0.398- 72 0.306 0.574 0.411- 73 0.427 0.443 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664216290 0.665273940 0.999943460 0.414423170 0.915036770 0.999888180 0.414391450 0.665260940 0.999979260 0.164332940 0.915230860 0.999805230 0.914408300 0.415052550 0.000030280 0.914306290 0.165171700 0.999857790 0.664418890 0.415096780 0.999837180 0.164258340 0.165257980 0.000011010 0.914259310 0.915320240 0.999899700 0.914228310 0.665271510 0.999990680 0.664343170 0.915170790 0.999860320 0.164353300 0.665254870 0.000020120 0.664524270 0.165063400 0.999873630 0.414439260 0.415133090 0.000013750 0.414429960 0.165072210 0.000008670 0.164325540 0.415141280 0.999935130 0.747842730 0.748147790 0.079017440 0.747932910 0.498364910 0.078964530 0.497811400 0.748317760 0.079186870 0.998314060 0.498060250 0.079358950 0.497628950 0.998352480 0.079001160 0.247513800 0.248890420 0.079380200 0.247872960 0.998534430 0.078901810 0.998452610 0.248946530 0.079365060 0.497685420 0.498454680 0.078995030 0.247875270 0.748332280 0.079047800 0.247605530 0.498178040 0.079219410 0.998041010 0.747804820 0.079003950 0.747969760 0.248336890 0.079020710 0.747734910 0.998488900 0.079007280 0.497067400 0.248670380 0.079067840 0.997845950 0.998516690 0.078938870 0.330655720 0.331460370 0.157025950 0.081523070 0.581295480 0.156883120 0.082607100 0.332025240 0.157883960 0.831267500 0.581066350 0.156651840 0.581621870 0.081434780 0.156575100 0.581594190 0.831267600 0.156594940 0.331553980 0.080862960 0.156658570 0.831489970 0.831566690 0.156402080 0.581553760 0.580829360 0.156751390 0.581963160 0.330677670 0.156338260 0.331687080 0.581481850 0.156540200 0.831843190 0.330962950 0.156526300 0.331219420 0.831264330 0.156621740 0.081242800 0.081467330 0.156506000 0.080898780 0.831828040 0.156311830 0.831470440 0.081327610 0.156734040 0.417061320 0.413289380 0.233838650 0.416441970 0.162118170 0.235457800 0.164197430 0.415338480 0.237349270 0.665817500 0.163408000 0.235974630 0.165126230 0.666815520 0.234714350 0.914970420 0.914251260 0.235653060 0.913053970 0.665594120 0.235056020 0.665252940 0.913825320 0.235559200 0.165519480 0.162204150 0.235586610 0.913669420 0.413946610 0.235601820 0.915127590 0.163749000 0.235649770 0.665802310 0.413853790 0.235786920 0.415470890 0.913194980 0.235590550 0.415768840 0.664099460 0.236253380 0.165404480 0.913764180 0.235545790 0.664733720 0.663865040 0.235672290 0.500992370 0.368846060 0.324807590 0.418588460 0.530437590 0.315848670 0.256531250 0.455557600 0.322494690 0.093932030 0.562561260 0.320845500 0.404558710 0.447026810 0.325089350 0.162515770 0.462969870 0.316439050 0.563504030 0.451053410 0.398499750 0.305872810 0.573739990 0.410695800 0.427204770 0.442784560 0.410334240 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66421629 0.66527394 0.99994346 0.41442317 0.91503677 0.99988818 0.41439145 0.66526094 0.99997926 0.16433294 0.91523086 0.99980523 0.91440830 0.41505255 0.00003028 0.91430629 0.16517170 0.99985779 0.66441889 0.41509678 0.99983718 0.16425834 0.16525798 0.00001101 0.91425931 0.91532024 0.99989970 0.91422831 0.66527151 0.99999068 0.66434317 0.91517079 0.99986032 0.16435330 0.66525487 0.00002012 0.66452427 0.16506340 0.99987363 0.41443926 0.41513309 0.00001375 0.41442996 0.16507221 0.00000867 0.16432554 0.41514128 0.99993513 0.74784273 0.74814779 0.07901744 0.74793291 0.49836491 0.07896453 0.49781140 0.74831776 0.07918687 0.99831406 0.49806025 0.07935895 0.49762895 0.99835248 0.07900116 0.24751380 0.24889042 0.07938020 0.24787296 0.99853443 0.07890181 0.99845261 0.24894653 0.07936506 0.49768542 0.49845468 0.07899503 0.24787527 0.74833228 0.07904780 0.24760553 0.49817804 0.07921941 0.99804101 0.74780482 0.07900395 0.74796976 0.24833689 0.07902071 0.74773491 0.99848890 0.07900728 0.49706740 0.24867038 0.07906784 0.99784595 0.99851669 0.07893887 0.33065572 0.33146037 0.15702595 0.08152307 0.58129548 0.15688312 0.08260710 0.33202524 0.15788396 0.83126750 0.58106635 0.15665184 0.58162187 0.08143478 0.15657510 0.58159419 0.83126760 0.15659494 0.33155398 0.08086296 0.15665857 0.83148997 0.83156669 0.15640208 0.58155376 0.58082936 0.15675139 0.58196316 0.33067767 0.15633826 0.33168708 0.58148185 0.15654020 0.83184319 0.33096295 0.15652630 0.33121942 0.83126433 0.15662174 0.08124280 0.08146733 0.15650600 0.08089878 0.83182804 0.15631183 0.83147044 0.08132761 0.15673404 0.41706132 0.41328938 0.23383865 0.41644197 0.16211817 0.23545780 0.16419743 0.41533848 0.23734927 0.66581750 0.16340800 0.23597463 0.16512623 0.66681552 0.23471435 0.91497042 0.91425126 0.23565306 0.91305397 0.66559412 0.23505602 0.66525294 0.91382532 0.23555920 0.16551948 0.16220415 0.23558661 0.91366942 0.41394661 0.23560182 0.91512759 0.16374900 0.23564977 0.66580231 0.41385379 0.23578692 0.41547089 0.91319498 0.23559055 0.41576884 0.66409946 0.23625338 0.16540448 0.91376418 0.23554579 0.66473372 0.66386504 0.23567229 0.50099237 0.36884606 0.32480759 0.41858846 0.53043759 0.31584867 0.25653125 0.45555760 0.32249469 0.09393203 0.56256126 0.32084550 0.40455871 0.44702681 0.32508935 0.16251577 0.46296987 0.31643905 0.56350403 0.45105341 0.39849975 0.30587281 0.57373999 0.41069580 0.42720477 0.44278456 0.41033424 position of ions in cartesian coordinates (Angst): 11.05201197 6.38765222 29.05076811 9.66712840 8.78575922 29.04916209 8.28215698 6.38752740 29.05180818 6.89547905 8.78762278 29.04675219 12.43877599 3.98514233 0.00087971 11.05244309 1.58590216 29.04827919 9.66741367 3.98556701 29.04768042 2.73721503 1.58673058 0.00031987 15.21033292 8.78848097 29.04949677 13.82385667 6.38762889 29.05213996 12.43870929 8.78704602 29.04835269 5.50997545 6.38746912 0.00058453 8.28253455 1.58486231 29.04873938 6.89611589 3.98591564 0.00039947 5.50981287 1.58494690 0.00025188 4.12317557 3.98599428 29.05052610 12.43857694 7.18336854 2.29564712 11.05491792 4.78506902 2.29410996 9.66744689 7.18500051 2.30056947 13.82917974 4.78214382 2.30556881 11.05147898 9.58571808 2.29517415 4.12387218 2.38973053 2.30618617 8.28346802 9.58746508 2.29228779 12.44976645 2.39026927 2.30574632 8.28094675 4.78593095 2.29499606 6.89651059 7.18513993 2.29652915 5.50680257 4.78327478 2.30151484 15.21059892 7.18007550 2.29525520 9.66930872 2.38441579 2.29574212 13.82513490 9.58702792 2.29535195 6.88942812 2.38761780 2.29711136 16.59824495 9.58729474 2.29336447 5.50338067 3.18252894 4.56198239 4.12622035 5.58132994 4.55783284 2.75642184 3.18795256 4.58690965 12.43729143 5.57912994 4.55111360 6.89981291 0.78189904 4.54888412 11.05616654 7.98144645 4.54946052 4.12416545 0.77640869 4.55130912 13.82839397 7.98431818 4.54385747 9.66742651 5.57685447 4.55400576 8.28526218 3.17501382 4.54200334 6.90079675 5.58311938 4.54787019 11.05723843 3.17775294 4.54746636 8.28026847 7.98141506 4.55023912 1.35234082 0.78221157 4.54687659 5.50811355 7.98682754 4.54123549 9.66926484 0.78087004 4.55350171 6.91496589 3.96821319 6.79357650 5.51574425 1.55658358 6.84061672 4.12284840 3.98788770 6.89556848 8.28769583 1.56896793 6.85563187 5.52719623 6.40245375 6.81901770 15.21229109 8.77821712 6.84628949 13.81262526 6.39072644 6.82894404 12.44133728 8.77412744 6.84356263 2.73426841 1.55740912 6.84435896 12.42445337 3.97452361 6.84480084 11.05366209 1.57224205 6.84619391 9.67586106 3.97363239 6.85017844 9.66853450 8.76807521 6.84447342 8.29098935 6.37637540 6.86373023 6.89922864 8.77354040 6.84317304 11.04993850 6.37412461 6.84684817 7.59913171 3.54148902 9.43644351 7.58130235 5.09301604 9.17616529 5.36949686 4.37405306 9.36924819 4.15994504 5.40145264 9.32133525 6.96337245 4.29214437 9.44462932 4.36824622 4.44522224 9.19331725 8.74790452 4.33080591 11.57737841 6.57167992 5.50878563 11.93170307 7.19093035 4.25141225 11.92119888 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4702 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4216081E+04 (-0.2537870E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14407.684356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010470 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64175519 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401487.58745474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22634196 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00202622 eigenvalues EBANDS = 2467.79198624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.08127642 eV energy without entropy = 4216.08330264 energy(sigma->0) = 4216.08195183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4320251E+04 (-0.3923744E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14407.684356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010470 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64175519 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401487.58745474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22634196 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00297924 eigenvalues EBANDS = -1852.45764441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.16930726 eV energy without entropy = -104.16632802 energy(sigma->0) = -104.16831418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3227678E+03 (-0.3013053E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14407.684356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010470 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64175519 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401487.58745474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22634196 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01193389 eigenvalues EBANDS = -2175.24031432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.93706404 eV energy without entropy = -426.94899792 energy(sigma->0) = -426.94104200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8563284E+01 (-0.8463035E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14407.684356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010470 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64175519 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401487.58745474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22634196 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01382961 eigenvalues EBANDS = -2183.80549415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.50034815 eV energy without entropy = -435.51417776 energy(sigma->0) = -435.50495802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2733021E+00 (-0.2726289E+00) number of electron 674.0000008 magnetization 69.8778070 augmentation part 188.3375989 magnetization 53.6192589 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14407.684356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98676E+01 rms(broyden)= 0.98672E+01 rms(prec ) = 0.99434E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64175519 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401487.58745474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22634196 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01386525 eigenvalues EBANDS = -2184.07883193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.77365029 eV energy without entropy = -435.78751554 energy(sigma->0) = -435.77827204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.4790421E+02 (-0.1076604E+02) number of electron 674.0000008 magnetization 67.4231049 augmentation part 199.8228742 magnetization 49.7059909 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.707637 electrons x Angstroem Tr[quadrupol] -14395.015069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014650 eV added-field ion interaction 33.664226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74166E+01 rms(broyden)= 0.74156E+01 rms(prec ) = 0.79290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8418 0.8418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.30180192 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400635.65118071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78977301 PAW double counting = 51979.69553657 -50271.58859527 entropy T*S EENTRO = 0.00920943 eigenvalues EBANDS = -2936.58473712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.86944187 eV energy without entropy = -387.87865130 energy(sigma->0) = -387.87251168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) :-0.3460847E+03 (-0.3538524E+02) number of electron 674.0000008 magnetization 65.9664014 augmentation part 182.8078687 magnetization 47.1146084 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.379775 electrons x Angstroem Tr[quadrupol] -14415.401644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.190732 eV added-field ion interaction -246.398971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13417E+02 rms(broyden)= 0.13417E+02 rms(prec ) = 0.18205E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5969 1.0171 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1106.06252257 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401648.78594306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26227193 PAW double counting = 55574.14019132 -53895.36319648 entropy T*S EENTRO = -0.00233809 eigenvalues EBANDS = -1946.42643114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -733.95417266 eV energy without entropy = -733.95183457 energy(sigma->0) = -733.95339330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.2264429E+03 (-0.1218425E+02) number of electron 674.0000008 magnetization 62.7924648 augmentation part 195.7216186 magnetization 50.4514030 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.596209 electrons x Angstroem Tr[quadrupol] -14418.193710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.197189 eV added-field ion interaction 115.762734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89738E+01 rms(broyden)= 0.89733E+01 rms(prec ) = 0.10510E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6445 1.4287 0.3652 0.1396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1469.21777093 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401327.39392222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.04019629 PAW double counting = 57350.22537341 -55694.54346712 entropy T*S EENTRO = -0.00618019 eigenvalues EBANDS = -2381.20980912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -507.51128774 eV energy without entropy = -507.50510755 energy(sigma->0) = -507.50922768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10237 total energy-change (2. order) : 0.1152432E+03 (-0.7406638E+01) number of electron 674.0000008 magnetization 60.4505564 augmentation part 202.6894021 magnetization 47.4404032 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.939738 electrons x Angstroem Tr[quadrupol] -14388.848985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025836 eV added-field ion interaction 44.705936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45509E+01 rms(broyden)= 0.45505E+01 rms(prec ) = 0.51814E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7260 1.8847 0.5146 0.3829 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.33232556 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400531.13134349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.64930368 PAW double counting = 60550.38840973 -58930.97508211 entropy T*S EENTRO = 0.00460122 eigenvalues EBANDS = -2960.69509349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.26812860 eV energy without entropy = -392.27272982 energy(sigma->0) = -392.26966234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) :-0.6459683E+01 (-0.4132478E+01) number of electron 674.0000009 magnetization 58.9101980 augmentation part 201.1377054 magnetization 43.9245126 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.114759 electrons x Angstroem Tr[quadrupol] -14396.555489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036355 eV added-field ion interaction -49.706129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47823E+01 rms(broyden)= 0.47818E+01 rms(prec ) = 0.64922E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6826 2.0382 0.5719 0.1266 0.3599 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.90974137 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400827.67081317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.40966328 PAW double counting = 61624.80521401 -60005.48325805 entropy T*S EENTRO = -0.01905247 eigenvalues EBANDS = -2577.83805652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.72781126 eV energy without entropy = -398.70875879 energy(sigma->0) = -398.72146044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10106 total energy-change (2. order) : 0.1812362E+02 (-0.2024775E+01) number of electron 674.0000008 magnetization 57.6405279 augmentation part 200.1097907 magnetization 39.9575587 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.273772 electrons x Angstroem Tr[quadrupol] -14410.234785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002193 eV added-field ion interaction 8.939913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34631E+01 rms(broyden)= 0.34628E+01 rms(prec ) = 0.43898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6565 2.1726 0.5094 0.5094 0.4102 0.1287 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.58994580 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401123.75327651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.37164430 PAW double counting = 62069.67423795 -60450.40644534 entropy T*S EENTRO = 0.00612099 eigenvalues EBANDS = -2325.24517073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.60419325 eV energy without entropy = -380.61031423 energy(sigma->0) = -380.60623358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10040 total energy-change (2. order) : 0.1379270E+01 (-0.7818125E+00) number of electron 674.0000008 magnetization 56.3487439 augmentation part 200.8850544 magnetization 42.1642604 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.230522 electrons x Angstroem Tr[quadrupol] -14401.574162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044298 eV added-field ion interaction 54.867935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26482E+01 rms(broyden)= 0.26474E+01 rms(prec ) = 0.32287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6408 1.9889 0.7115 0.7115 0.3570 0.3570 0.1278 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.47586273 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400920.07047296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44620688 PAW double counting = 62348.69027714 -60734.18494724 entropy T*S EENTRO = 0.00513238 eigenvalues EBANDS = -2565.74573268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.22492345 eV energy without entropy = -379.23005583 energy(sigma->0) = -379.22663425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10048 total energy-change (2. order) : 0.5148833E+01 (-0.2264604E+00) number of electron 674.0000008 magnetization 55.6802292 augmentation part 200.9429047 magnetization 39.8606102 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.996302 electrons x Angstroem Tr[quadrupol] -14398.874258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029039 eV added-field ion interaction 32.533889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16466E+01 rms(broyden)= 0.16464E+01 rms(prec ) = 0.19204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5952 1.9904 0.7177 0.7177 0.3577 0.3577 0.1279 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.15707533 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400890.08611824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.45239701 PAW double counting = 61919.14139378 -60299.50080352 entropy T*S EENTRO = -0.00035848 eigenvalues EBANDS = -2574.39842661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.07609045 eV energy without entropy = -374.07573196 energy(sigma->0) = -374.07597095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) :-0.1589352E+01 (-0.8861673E-01) number of electron 674.0000008 magnetization 54.1951836 augmentation part 200.9862288 magnetization 38.3885469 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.923686 electrons x Angstroem Tr[quadrupol] -14397.095766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024960 eV added-field ion interaction 24.650767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12274E+01 rms(broyden)= 0.12274E+01 rms(prec ) = 0.12865E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5918 1.9896 0.7977 0.7977 0.3820 0.3820 0.1279 0.3119 0.3119 0.2261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.27803210 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400858.23198507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.02076747 PAW double counting = 61905.31994711 -60285.52499038 entropy T*S EENTRO = -0.00992265 eigenvalues EBANDS = -2597.67604156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.66544269 eV energy without entropy = -375.65552004 energy(sigma->0) = -375.66213514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10484 total energy-change (2. order) :-0.4662339E+01 (-0.1043849E+00) number of electron 674.0000008 magnetization 52.1467958 augmentation part 201.0732437 magnetization 36.3794706 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.845775 electrons x Angstroem Tr[quadrupol] -14395.944663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020927 eV added-field ion interaction 47.806276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14263E+01 rms(broyden)= 0.14262E+01 rms(prec ) = 0.16895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6180 1.8436 0.8736 0.8736 0.6589 0.6589 0.3530 0.3530 0.1279 0.2288 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.43757402 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400823.61941743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.23857464 PAW double counting = 61904.02205120 -60284.37680360 entropy T*S EENTRO = -0.00958885 eigenvalues EBANDS = -2657.17892186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.32778160 eV energy without entropy = -380.31819275 energy(sigma->0) = -380.32458532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11017 total energy-change (2. order) :-0.4050809E+01 (-0.1534149E+00) number of electron 674.0000008 magnetization 50.4873888 augmentation part 200.6659537 magnetization 34.9024647 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.793932 electrons x Angstroem Tr[quadrupol] -14397.513648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018440 eV added-field ion interaction 33.031930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11730E+01 rms(broyden)= 0.11730E+01 rms(prec ) = 0.14036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6284 1.4872 1.4872 0.7687 0.7687 0.7894 0.3495 0.3495 0.3518 0.1279 0.2325 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.66571485 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400887.06424943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23791458 PAW double counting = 61791.85287038 -60170.15980481 entropy T*S EENTRO = -0.01552983 eigenvalues EBANDS = -2583.05425695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.37859091 eV energy without entropy = -384.36306108 energy(sigma->0) = -384.37341430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.3109510E+01 (-0.9286773E-01) number of electron 674.0000008 magnetization 47.9006061 augmentation part 200.4039725 magnetization 32.7929037 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.738292 electrons x Angstroem Tr[quadrupol] -14399.530898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015946 eV added-field ion interaction 24.108675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83578E+00 rms(broyden)= 0.83575E+00 rms(prec ) = 0.90383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6516 1.7521 1.7521 0.9206 0.6357 0.6357 0.6292 0.3506 0.3506 0.1279 0.2342 0.2342 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.74495362 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400938.19973547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.01321413 PAW double counting = 61714.20984010 -60091.32070402 entropy T*S EENTRO = -0.00448507 eigenvalues EBANDS = -2525.08993460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.48810103 eV energy without entropy = -387.48361595 energy(sigma->0) = -387.48660600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.4016707E+01 (-0.6533860E-01) number of electron 674.0000008 magnetization 44.9623638 augmentation part 200.4220273 magnetization 30.4701754 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.803222 electrons x Angstroem Tr[quadrupol] -14401.220474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018874 eV added-field ion interaction 45.401053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68530E+00 rms(broyden)= 0.68527E+00 rms(prec ) = 0.70273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6733 1.8262 1.8262 1.1237 0.6473 0.6473 0.7451 0.3704 0.3704 0.3843 0.1279 0.2585 0.2302 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.03440362 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400950.97442207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.07573487 PAW double counting = 61724.28297501 -60101.97219255 entropy T*S EENTRO = -0.00757580 eigenvalues EBANDS = -2534.10248103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.50480766 eV energy without entropy = -391.49723186 energy(sigma->0) = -391.50228239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10903 total energy-change (2. order) :-0.2800750E+01 (-0.6081729E-01) number of electron 674.0000008 magnetization 40.9824110 augmentation part 200.4840639 magnetization 27.1990877 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.853209 electrons x Angstroem Tr[quadrupol] -14400.548024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021297 eV added-field ion interaction 38.043851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62555E+00 rms(broyden)= 0.62554E+00 rms(prec ) = 0.64310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 2.3209 1.6774 1.0502 1.0502 0.7352 0.7352 0.4444 0.3576 0.3576 0.3830 0.1279 0.2440 0.2346 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.67477971 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400938.33314854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.17248137 PAW double counting = 61757.67560413 -60136.34191786 entropy T*S EENTRO = -0.01188317 eigenvalues EBANDS = -2539.30022323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.30555730 eV energy without entropy = -394.29367413 energy(sigma->0) = -394.30159625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11633 total energy-change (2. order) :-0.3643360E+01 (-0.1092005E+00) number of electron 674.0000008 magnetization 38.4282858 augmentation part 200.4535926 magnetization 25.9375995 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.841593 electrons x Angstroem Tr[quadrupol] -14401.202939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020721 eV added-field ion interaction 50.080872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63657E+00 rms(broyden)= 0.63656E+00 rms(prec ) = 0.70303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7390 2.5898 1.9325 1.0907 1.0907 0.6990 0.6990 0.5756 0.5756 0.3590 0.3590 0.1279 0.3105 0.2472 0.2333 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.71237646 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400938.63745967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.82530195 PAW double counting = 61731.01304070 -60109.84763228 entropy T*S EENTRO = -0.01662156 eigenvalues EBANDS = -2552.15667367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.94891779 eV energy without entropy = -397.93229623 energy(sigma->0) = -397.94337727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11378 total energy-change (2. order) :-0.2212998E+01 (-0.5815363E-01) number of electron 674.0000008 magnetization 34.8864143 augmentation part 200.3679930 magnetization 23.3180032 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.760561 electrons x Angstroem Tr[quadrupol] -14402.071213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016923 eV added-field ion interaction 47.528130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69845E+00 rms(broyden)= 0.69844E+00 rms(prec ) = 0.80578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7756 3.0711 2.1371 1.2289 1.2289 0.6657 0.6657 0.6618 0.6618 0.3614 0.3614 0.1279 0.3272 0.1951 0.2526 0.2379 0.2255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.16343298 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400954.87905550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.43990764 PAW double counting = 61679.18316649 -60057.67426493 entropy T*S EENTRO = -0.01549595 eigenvalues EBANDS = -2534.53835652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.16191550 eV energy without entropy = -400.14641955 energy(sigma->0) = -400.15675018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12160 total energy-change (2. order) :-0.3105808E+01 (-0.9334525E-01) number of electron 674.0000008 magnetization 29.8530808 augmentation part 200.2411837 magnetization 19.5475600 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.596513 electrons x Angstroem Tr[quadrupol] -14403.516912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010410 eV added-field ion interaction 35.496827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70760E+00 rms(broyden)= 0.70759E+00 rms(prec ) = 0.86713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 4.6858 2.3165 1.3730 1.3730 0.6815 0.6815 0.7754 0.6630 0.5039 0.3599 0.3599 0.1279 0.3220 0.2473 0.2322 0.1947 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.13864299 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400985.75695994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.24580144 PAW double counting = 61594.39935944 -59972.31910488 entropy T*S EENTRO = -0.01826722 eigenvalues EBANDS = -2493.11594609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.26772397 eV energy without entropy = -403.24945675 energy(sigma->0) = -403.26163490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13011 total energy-change (2. order) :-0.4148565E+01 (-0.1673544E+00) number of electron 674.0000008 magnetization 25.2908528 augmentation part 200.0338630 magnetization 17.2254825 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.269296 electrons x Angstroem Tr[quadrupol] -14406.571891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002122 eV added-field ion interaction 14.418120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78066E+00 rms(broyden)= 0.78065E+00 rms(prec ) = 0.99739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 6.0524 2.4142 1.4350 1.4350 0.6884 0.6884 0.7298 0.7298 0.5198 0.3594 0.3594 0.1279 0.3280 0.2667 0.2379 0.2379 0.1948 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.06822428 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401043.44725875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.16399154 PAW double counting = 61469.87203630 -59847.00228275 entropy T*S EENTRO = -0.02634306 eigenvalues EBANDS = -2416.20340718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.41628933 eV energy without entropy = -407.38994627 energy(sigma->0) = -407.40750831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12453 total energy-change (2. order) :-0.2409556E+01 (-0.1021875E+00) number of electron 674.0000008 magnetization 23.8606237 augmentation part 199.8867630 magnetization 17.8316401 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.022387 electrons x Angstroem Tr[quadrupol] -14409.686624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.933342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73637E+00 rms(broyden)= 0.73636E+00 rms(prec ) = 0.93649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 6.2275 2.4302 1.4449 1.4449 0.6885 0.6885 0.7254 0.7254 0.5027 0.3593 0.3593 0.3266 0.1279 0.2533 0.2220 0.2220 0.1944 0.1757 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.58555228 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401099.01209190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.21351514 PAW double counting = 61369.26462832 -59745.87421161 entropy T*S EENTRO = -0.01767027 eigenvalues EBANDS = -2349.14431723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82584499 eV energy without entropy = -409.80817472 energy(sigma->0) = -409.81995490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10749 total energy-change (2. order) :-0.6697630E+00 (-0.1080934E-01) number of electron 674.0000008 magnetization 22.9867307 augmentation part 199.8564970 magnetization 17.5745088 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.138957 electrons x Angstroem Tr[quadrupol] -14410.832102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000565 eV added-field ion interaction -6.610574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77773E+00 rms(broyden)= 0.77773E+00 rms(prec ) = 0.10101E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8804 6.2862 2.4350 1.4485 1.4485 0.6878 0.6878 0.7234 0.7234 0.5008 0.3593 0.3593 0.3257 0.1279 0.2538 0.2311 0.2311 0.1948 0.1842 0.1996 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.04108620 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401114.02218192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73338655 PAW double counting = 61344.58082971 -59721.12593705 entropy T*S EENTRO = -0.01245298 eigenvalues EBANDS = -2325.84908881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49560801 eV energy without entropy = -410.48315503 energy(sigma->0) = -410.49145702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.1963754E-01 (-0.4572098E-02) number of electron 674.0000008 magnetization 21.5332049 augmentation part 199.8433145 magnetization 16.4914258 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.221215 electrons x Angstroem Tr[quadrupol] -14411.676924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001432 eV added-field ion interaction -5.903645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76930E+00 rms(broyden)= 0.76930E+00 rms(prec ) = 0.99754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8910 6.4762 2.4402 1.4571 1.4571 0.6830 0.6830 0.7251 0.7251 0.5263 0.5263 0.5108 0.3596 0.3596 0.3288 0.1279 0.2695 0.2387 0.2387 0.1962 0.1962 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.74714902 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401123.51445977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.75967029 PAW double counting = 61332.02919583 -59708.56912344 entropy T*S EENTRO = -0.01165364 eigenvalues EBANDS = -2317.11477413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51524555 eV energy without entropy = -410.50359191 energy(sigma->0) = -410.51136100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.3337933E+00 (-0.6972608E-02) number of electron 674.0000008 magnetization 18.3316540 augmentation part 199.8180295 magnetization 13.9597676 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.281709 electrons x Angstroem Tr[quadrupol] -14412.807662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002322 eV added-field ion interaction -4.996533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69156E+00 rms(broyden)= 0.69156E+00 rms(prec ) = 0.86335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9151 6.7851 2.4383 1.4689 1.4689 0.9392 0.9392 0.6834 0.6834 0.7405 0.7405 0.5123 0.3600 0.3600 0.3402 0.1279 0.2790 0.2457 0.2457 0.2299 0.1951 0.1876 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.65337119 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401139.30948884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37700972 PAW double counting = 61311.34998087 -59687.87809621 entropy T*S EENTRO = -0.01477052 eigenvalues EBANDS = -2302.18579537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84903888 eV energy without entropy = -410.83426835 energy(sigma->0) = -410.84411537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12905 total energy-change (2. order) :-0.1000458E+01 (-0.1823651E-01) number of electron 674.0000008 magnetization 16.6496842 augmentation part 199.7926886 magnetization 13.7034749 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.304928 electrons x Angstroem Tr[quadrupol] -14414.525961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002720 eV added-field ion interaction -19.055192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54801E+00 rms(broyden)= 0.54800E+00 rms(prec ) = 0.60561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9146 6.9687 2.4361 1.4745 1.4745 1.1329 1.1329 0.6860 0.6860 0.7440 0.7440 0.4975 0.3602 0.3602 0.1279 0.3308 0.2975 0.2975 0.2578 0.2375 0.2375 0.1950 0.1872 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.59431363 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401166.15345781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30048947 PAW double counting = 61266.66990077 -59643.16154061 entropy T*S EENTRO = -0.00670344 eigenvalues EBANDS = -2261.25124870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.84949640 eV energy without entropy = -411.84279296 energy(sigma->0) = -411.84726192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11015 total energy-change (2. order) :-0.1114475E+01 (-0.3660091E-02) number of electron 674.0000008 magnetization 9.9018016 augmentation part 199.7916072 magnetization 7.4050329 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.336742 electrons x Angstroem Tr[quadrupol] -14414.512442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003317 eV added-field ion interaction -29.080999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57710E+00 rms(broyden)= 0.57710E+00 rms(prec ) = 0.68232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 9.6170 2.2962 1.8916 1.8916 1.4554 1.4554 0.6954 0.6954 0.7617 0.7617 0.5479 0.5074 0.5074 0.3596 0.3596 0.1279 0.3386 0.3091 0.2339 0.2489 0.2429 0.1950 0.1872 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.56790881 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401170.16473094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27715685 PAW double counting = 61252.85051843 -59629.39344715 entropy T*S EENTRO = 0.00127609 eigenvalues EBANDS = -2247.26140336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.96397097 eV energy without entropy = -412.96524706 energy(sigma->0) = -412.96439634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14856 total energy-change (2. order) :-0.1558264E+01 (-0.4390535E-01) number of electron 674.0000008 magnetization 6.4610692 augmentation part 199.7722513 magnetization 4.9793266 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.709636 electrons x Angstroem Tr[quadrupol] -14417.442892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014732 eV added-field ion interaction -37.993895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86239E+00 rms(broyden)= 0.86233E+00 rms(prec ) = 0.11809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1062 11.0705 2.2012 1.9543 1.9543 1.4444 1.4444 0.6983 0.6983 0.7708 0.7708 0.5734 0.4794 0.4794 0.3598 0.3598 0.3811 0.1279 0.3150 0.3054 0.2493 0.2350 0.2350 0.1950 0.1869 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.64359791 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401190.30989913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29058024 PAW double counting = 61232.31340413 -59609.35678855 entropy T*S EENTRO = 0.01654189 eigenvalues EBANDS = -2218.27842187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52223510 eV energy without entropy = -414.53877699 energy(sigma->0) = -414.52774906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13404 total energy-change (2. order) : 0.1182715E+01 (-0.1466011E-01) number of electron 674.0000008 magnetization 5.4000705 augmentation part 199.8272923 magnetization 4.6289355 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.734233 electrons x Angstroem Tr[quadrupol] -14418.648483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015771 eV added-field ion interaction -54.645538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59526E+00 rms(broyden)= 0.59526E+00 rms(prec ) = 0.77140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 13.0032 2.0932 1.7554 1.7554 1.6608 1.6608 0.7733 0.7733 0.6973 0.6973 0.6637 0.6637 0.5408 0.5408 0.3598 0.3598 0.1279 0.3430 0.3123 0.2493 0.2343 0.2410 0.1950 0.1906 0.1857 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.99091607 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401207.66759312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05182453 PAW double counting = 61223.85715401 -59601.16583995 entropy T*S EENTRO = 0.00518819 eigenvalues EBANDS = -2183.56992050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.33952049 eV energy without entropy = -413.34470867 energy(sigma->0) = -413.34124988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13666 total energy-change (2. order) :-0.4534558E+00 (-0.1530877E-01) number of electron 674.0000008 magnetization 4.2847831 augmentation part 199.9007548 magnetization 3.6562427 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.727578 electrons x Angstroem Tr[quadrupol] -14420.857467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015487 eV added-field ion interaction -34.612873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35906E+00 rms(broyden)= 0.35900E+00 rms(prec ) = 0.38589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2528 15.8339 1.8854 1.8813 1.8813 1.7469 1.7469 0.8926 0.8926 0.6930 0.6930 0.6950 0.6950 0.4878 0.4878 0.3596 0.3596 0.3627 0.3570 0.1279 0.3071 0.2495 0.2364 0.2364 0.1950 0.1872 0.1667 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.02386576 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401216.13052940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37931439 PAW double counting = 61235.90497566 -59613.41944187 entropy T*S EENTRO = 0.00573985 eigenvalues EBANDS = -2194.71565100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79297633 eV energy without entropy = -413.79871618 energy(sigma->0) = -413.79488961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13159 total energy-change (2. order) :-0.1153643E+01 (-0.1185587E-01) number of electron 674.0000008 magnetization 3.8871964 augmentation part 199.9471181 magnetization 3.3824702 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.672623 electrons x Angstroem Tr[quadrupol] -14420.949149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013236 eV added-field ion interaction -46.046481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37104E+00 rms(broyden)= 0.37101E+00 rms(prec ) = 0.48031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 17.2531 2.0075 2.0075 1.7729 1.7729 1.7564 0.9445 0.9445 0.6972 0.6972 0.6779 0.6779 0.5055 0.5055 0.5171 0.3597 0.3597 0.3694 0.1279 0.3102 0.2862 0.2483 0.2360 0.2360 0.1950 0.1871 0.1664 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.59250906 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401219.49230092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18706512 PAW double counting = 61274.30856332 -59652.24939825 entropy T*S EENTRO = 0.00274130 eigenvalues EBANDS = -2179.45454895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94661903 eV energy without entropy = -414.94936033 energy(sigma->0) = -414.94753280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11373 total energy-change (2. order) :-0.1529436E+00 (-0.4596007E-02) number of electron 674.0000008 magnetization 3.3905585 augmentation part 199.9303169 magnetization 2.9780955 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.696816 electrons x Angstroem Tr[quadrupol] -14420.514658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014205 eV added-field ion interaction -53.939810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30141E+00 rms(broyden)= 0.30141E+00 rms(prec ) = 0.37677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 18.6572 2.1282 2.1282 1.8604 1.8604 1.6882 1.0411 1.0411 0.7091 0.7091 0.6564 0.6564 0.5865 0.5865 0.5414 0.4310 0.3598 0.3598 0.1279 0.3348 0.3095 0.2524 0.2443 0.2321 0.2321 0.1950 0.1871 0.1665 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.69821000 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401215.29243887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94009177 PAW double counting = 61298.76457016 -59676.86117935 entropy T*S EENTRO = 0.00548910 eigenvalues EBANDS = -2175.51305570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09956259 eV energy without entropy = -415.10505169 energy(sigma->0) = -415.10139229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.3886145E+00 (-0.4670977E-02) number of electron 674.0000008 magnetization 3.2384004 augmentation part 199.9334840 magnetization 2.8668997 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.726849 electrons x Angstroem Tr[quadrupol] -14420.163198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015456 eV added-field ion interaction -58.433269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27301E+00 rms(broyden)= 0.27301E+00 rms(prec ) = 0.33026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 20.0401 2.1447 2.1447 1.9854 1.9854 1.7132 1.1531 1.1531 0.7103 0.7103 0.6551 0.6551 0.6121 0.6121 0.5555 0.5555 0.3598 0.3598 0.3507 0.1279 0.3088 0.2855 0.2482 0.2361 0.2361 0.1950 0.1872 0.1911 0.1667 0.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.20350046 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401203.94222113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45326063 PAW double counting = 61315.35884458 -59693.50426776 entropy T*S EENTRO = 0.00106646 eigenvalues EBANDS = -2182.21711062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48817709 eV energy without entropy = -415.48924355 energy(sigma->0) = -415.48853258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.2169146E+00 (-0.3059331E-02) number of electron 674.0000008 magnetization 2.9228332 augmentation part 199.9531901 magnetization 2.5569601 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.726231 electrons x Angstroem Tr[quadrupol] -14419.448897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015430 eV added-field ion interaction -58.383587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20506E+00 rms(broyden)= 0.20506E+00 rms(prec ) = 0.23589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 21.1948 2.2116 2.2116 1.9603 1.9603 1.6959 1.2588 1.2588 0.7042 0.7042 0.7129 0.7129 0.5870 0.5870 0.5840 0.5840 0.3597 0.3597 0.3633 0.1279 0.3323 0.3126 0.2545 0.2482 0.2347 0.2347 0.1950 0.1871 0.1718 0.1670 0.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.25320895 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401183.40621370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11192978 PAW double counting = 61324.87548113 -59703.02539755 entropy T*S EENTRO = 0.00476433 eigenvalues EBANDS = -2202.67761491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70509168 eV energy without entropy = -415.70985601 energy(sigma->0) = -415.70667979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.2378167E+00 (-0.1563614E-02) number of electron 674.0000008 magnetization 2.5644097 augmentation part 199.9954987 magnetization 2.2190191 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.691434 electrons x Angstroem Tr[quadrupol] -14418.663685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013986 eV added-field ion interaction -55.586227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15191E+00 rms(broyden)= 0.15191E+00 rms(prec ) = 0.17057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 22.1279 2.3789 2.3789 1.8156 1.8156 1.6050 1.3759 1.3759 0.7049 0.7049 0.7795 0.7795 0.5884 0.5884 0.6115 0.6115 0.4717 0.3597 0.3597 0.3624 0.1279 0.3080 0.3026 0.2506 0.2446 0.2333 0.2333 0.1950 0.1871 0.1673 0.1673 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.05201203 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401158.31323774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73304499 PAW double counting = 61333.77394929 -59712.00688250 entropy T*S EENTRO = 0.00338976 eigenvalues EBANDS = -2230.34393450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94290837 eV energy without entropy = -415.94629813 energy(sigma->0) = -415.94403829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10370 total energy-change (2. order) :-0.1300614E+00 (-0.8900704E-03) number of electron 674.0000008 magnetization 2.2748916 augmentation part 200.0362506 magnetization 1.9877483 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.639517 electrons x Angstroem Tr[quadrupol] -14417.919043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011965 eV added-field ion interaction -51.412486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11765E+00 rms(broyden)= 0.11764E+00 rms(prec ) = 0.13013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 22.5790 2.5495 2.5495 1.7543 1.7543 1.5597 1.4208 1.4208 0.8121 0.8121 0.7079 0.7079 0.6484 0.6484 0.5821 0.5821 0.4692 0.3598 0.3598 0.4201 0.1279 0.3340 0.3148 0.2866 0.2489 0.2400 0.2332 0.2317 0.1950 0.1871 0.1671 0.1671 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.22777490 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401135.19402268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47459320 PAW double counting = 61343.18545596 -59721.56491239 entropy T*S EENTRO = 0.00308873 eigenvalues EBANDS = -2257.36369780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07296978 eV energy without entropy = -416.07605852 energy(sigma->0) = -416.07399936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10391 total energy-change (2. order) :-0.6762237E-01 (-0.4838660E-03) number of electron 674.0000008 magnetization 1.9215338 augmentation part 200.0588917 magnetization 1.6864842 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.598148 electrons x Angstroem Tr[quadrupol] -14417.486589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010467 eV added-field ion interaction -46.302069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10323E+00 rms(broyden)= 0.10323E+00 rms(prec ) = 0.11952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 22.8754 2.6444 2.6444 1.7500 1.7500 1.6333 1.4456 1.4456 0.8567 0.8567 0.7089 0.7089 0.7448 0.7448 0.5698 0.5698 0.5410 0.5410 0.3598 0.3598 0.3618 0.1279 0.3205 0.3108 0.2780 0.2488 0.2400 0.2337 0.2298 0.1950 0.1871 0.1670 0.1670 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.33968972 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401118.89038452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31981857 PAW double counting = 61349.23212900 -59727.70743238 entropy T*S EENTRO = 0.00242021 eigenvalues EBANDS = -2278.59558306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14059216 eV energy without entropy = -416.14301237 energy(sigma->0) = -416.14139890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10974 total energy-change (2. order) :-0.8899324E-01 (-0.5785769E-03) number of electron 674.0000008 magnetization 1.6100141 augmentation part 200.0791748 magnetization 1.4335739 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.543301 electrons x Angstroem Tr[quadrupol] -14416.812171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008635 eV added-field ion interaction -40.435417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11316E+00 rms(broyden)= 0.11316E+00 rms(prec ) = 0.14318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 23.0358 2.6564 2.6564 1.7466 1.7466 1.8031 1.5045 1.5045 0.9377 0.9377 0.7063 0.7063 0.7780 0.7780 0.5893 0.5893 0.5652 0.5652 0.3597 0.3597 0.3968 0.3586 0.1279 0.3081 0.3081 0.2637 0.2481 0.2375 0.2348 0.2293 0.1950 0.1871 0.1670 0.1670 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.20817286 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401097.17901813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13135330 PAW double counting = 61351.25828850 -59729.77976915 entropy T*S EENTRO = 0.00207578 eigenvalues EBANDS = -2306.02943886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22958540 eV energy without entropy = -416.23166118 energy(sigma->0) = -416.23027733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11671 total energy-change (2. order) :-0.5591158E-01 (-0.7854079E-03) number of electron 674.0000008 magnetization 1.4013514 augmentation part 200.0991980 magnetization 1.2646677 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.477551 electrons x Angstroem Tr[quadrupol] -14415.799952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006672 eV added-field ion interaction -34.117093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12552E+00 rms(broyden)= 0.12552E+00 rms(prec ) = 0.16391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 23.1410 2.6104 2.6104 2.0975 1.7313 1.7313 1.6187 1.6187 0.9638 0.9638 0.7047 0.7047 0.7989 0.7989 0.5915 0.5915 0.6167 0.6167 0.4885 0.3598 0.3598 0.3653 0.3121 0.3121 0.1279 0.2768 0.2489 0.2395 0.2337 0.2306 0.1950 0.1871 0.1992 0.1670 0.1670 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.52846092 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401069.11345781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96025811 PAW double counting = 61351.48949818 -59730.02398444 entropy T*S EENTRO = 0.00152457 eigenvalues EBANDS = -2340.28654679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28549698 eV energy without entropy = -416.28702155 energy(sigma->0) = -416.28600517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11436 total energy-change (2. order) :-0.2776494E-01 (-0.6171969E-03) number of electron 674.0000008 magnetization 1.1409005 augmentation part 200.1136253 magnetization 1.0231880 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.425368 electrons x Angstroem Tr[quadrupol] -14414.814432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005293 eV added-field ion interaction -29.119896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10579E+00 rms(broyden)= 0.10579E+00 rms(prec ) = 0.13801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 23.2228 2.9389 2.4425 2.4425 1.7323 1.7323 1.7156 1.7156 0.9155 0.9155 0.7042 0.7042 0.8090 0.8090 0.7683 0.7683 0.5765 0.5765 0.5307 0.3598 0.3598 0.3781 0.1279 0.3402 0.3207 0.3052 0.2668 0.2485 0.2392 0.2341 0.2292 0.1950 0.1871 0.1614 0.1670 0.1670 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.52703576 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401044.20311290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83442389 PAW double counting = 61351.98758775 -59730.52923503 entropy T*S EENTRO = 0.00176768 eigenvalues EBANDS = -2370.09047936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31326192 eV energy without entropy = -416.31502960 energy(sigma->0) = -416.31385114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12306 total energy-change (2. order) :-0.1520440E+00 (-0.1146458E-02) number of electron 674.0000008 magnetization 1.0238321 augmentation part 200.1349317 magnetization 0.9180542 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.350733 electrons x Angstroem Tr[quadrupol] -14413.281272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003599 eV added-field ion interaction -21.917594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63346E-01 rms(broyden)= 0.63344E-01 rms(prec ) = 0.75705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 23.1760 3.6515 2.4635 2.4635 1.7465 1.7465 1.6974 1.6974 1.1372 0.8945 0.8945 0.7048 0.7048 0.7521 0.7521 0.7506 0.5764 0.5764 0.5008 0.5008 0.3598 0.3598 0.3648 0.1279 0.3288 0.3049 0.2990 0.2599 0.2486 0.2388 0.2342 0.2291 0.1950 0.1871 0.1614 0.1669 0.1669 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.73103267 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -401008.15969523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55610984 PAW double counting = 61354.27264581 -59732.83848419 entropy T*S EENTRO = 0.00121119 eigenvalues EBANDS = -2413.18687628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46530590 eV energy without entropy = -416.46651708 energy(sigma->0) = -416.46570962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11906 total energy-change (2. order) :-0.1569086E+00 (-0.7176958E-03) number of electron 674.0000008 magnetization 0.9323911 augmentation part 200.1495516 magnetization 0.8152432 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.271780 electrons x Angstroem Tr[quadrupol] -14411.844741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002161 eV added-field ion interaction -14.551128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39149E-01 rms(broyden)= 0.39146E-01 rms(prec ) = 0.40084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 23.1618 4.6801 2.4521 2.4521 1.7664 1.7664 1.6146 1.6146 1.4357 0.9073 0.9073 0.8989 0.7052 0.7052 0.7259 0.7259 0.5823 0.5823 0.5783 0.5783 0.3598 0.3598 0.4007 0.3532 0.1279 0.3157 0.3052 0.2841 0.2484 0.2484 0.2387 0.2342 0.2291 0.1950 0.1871 0.1614 0.1669 0.1669 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.09893622 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400976.32017214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30716505 PAW double counting = 61359.74389390 -59738.35174371 entropy T*S EENTRO = 0.00141905 eigenvalues EBANDS = -2452.26046318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62221452 eV energy without entropy = -416.62363357 energy(sigma->0) = -416.62268753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11565 total energy-change (2. order) :-0.6972627E-01 (-0.4711708E-03) number of electron 674.0000008 magnetization 0.7162569 augmentation part 200.1626904 magnetization 0.5805275 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.204313 electrons x Angstroem Tr[quadrupol] -14409.836415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001221 eV added-field ion interaction -18.254075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55488E-01 rms(broyden)= 0.55485E-01 rms(prec ) = 0.71245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 23.3483 5.6046 2.4651 2.4651 1.7787 1.7787 1.6633 1.4951 1.4951 1.1473 0.9550 0.9550 0.7045 0.7045 0.7441 0.7441 0.5786 0.5786 0.6092 0.6092 0.5054 0.3598 0.3598 0.3582 0.3582 0.1279 0.3101 0.3101 0.2742 0.2492 0.2451 0.2393 0.2341 0.2290 0.1950 0.1871 0.1614 0.1669 0.1669 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.39692943 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400944.44838367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16943950 PAW double counting = 61366.99174808 -59745.65882794 entropy T*S EENTRO = 0.00114120 eigenvalues EBANDS = -2480.30273769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69194079 eV energy without entropy = -416.69308199 energy(sigma->0) = -416.69232119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10687 total energy-change (2. order) :-0.1657672E-01 (-0.1652604E-03) number of electron 674.0000008 magnetization 0.3874506 augmentation part 200.1710794 magnetization 0.2808625 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.139863 electrons x Angstroem Tr[quadrupol] -14409.390701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000572 eV added-field ion interaction -7.070955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38091E-01 rms(broyden)= 0.38089E-01 rms(prec ) = 0.44590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 23.6001 6.4943 2.5669 2.5669 1.7772 1.7772 1.7808 1.4609 1.4609 1.2306 0.9765 0.9765 0.7048 0.7048 0.7488 0.7488 0.7282 0.5786 0.5786 0.5989 0.5406 0.3598 0.3598 0.4164 0.3686 0.1279 0.3410 0.3086 0.3086 0.2742 0.2489 0.2434 0.2392 0.2340 0.2291 0.1950 0.1871 0.1614 0.1669 0.1669 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.58069812 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400928.69543876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12573355 PAW double counting = 61369.00132537 -59747.69910860 entropy T*S EENTRO = 0.00120754 eigenvalues EBANDS = -2507.18168503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70851751 eV energy without entropy = -416.70972505 energy(sigma->0) = -416.70892002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.9371500E-01 (-0.1808576E-03) number of electron 674.0000008 magnetization 0.2198651 augmentation part 200.1779952 magnetization 0.1736549 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.134534 electrons x Angstroem Tr[quadrupol] -14408.508255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000529 eV added-field ion interaction -11.216904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57894E-01 rms(broyden)= 0.57893E-01 rms(prec ) = 0.77944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 23.6115 6.9405 2.6539 2.6539 1.7796 1.7796 1.8633 1.5239 1.5239 1.0301 1.0301 1.0879 1.0879 0.7054 0.7054 0.7569 0.7569 0.5791 0.5791 0.6125 0.6125 0.5439 0.3598 0.3598 0.3889 0.3523 0.1279 0.3257 0.3009 0.3009 0.2698 0.2495 0.2426 0.2395 0.2339 0.2291 0.1950 0.1871 0.1614 0.1669 0.1669 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.43479215 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400916.82024828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01706056 PAW double counting = 61368.86291572 -59747.58534538 entropy T*S EENTRO = 0.00098209 eigenvalues EBANDS = -2514.87113965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80223251 eV energy without entropy = -416.80321460 energy(sigma->0) = -416.80255988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11007 total energy-change (2. order) :-0.5998656E-01 (-0.1477892E-03) number of electron 674.0000008 magnetization 0.0817635 augmentation part 200.1764515 magnetization 0.0671022 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.100585 electrons x Angstroem Tr[quadrupol] -14408.465369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -5.085213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23692E-01 rms(broyden)= 0.23688E-01 rms(prec ) = 0.26285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 23.6593 8.4287 2.7094 2.7094 1.9388 1.7694 1.7694 1.7365 1.7365 1.1259 1.1259 1.0396 1.0396 0.7051 0.7051 0.7820 0.7820 0.6561 0.6561 0.5799 0.5799 0.5310 0.3598 0.3598 0.4355 0.3782 0.3530 0.1279 0.3229 0.3015 0.3015 0.2700 0.2495 0.2427 0.2395 0.2339 0.2291 0.1950 0.1871 0.1614 0.1669 0.1669 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56671668 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400913.45109919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.97040511 PAW double counting = 61371.28056281 -59750.01711912 entropy T*S EENTRO = 0.00102380 eigenvalues EBANDS = -2524.37145945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86221908 eV energy without entropy = -416.86324287 energy(sigma->0) = -416.86256034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11912 total energy-change (2. order) :-0.1027058E+00 (-0.2820448E-03) number of electron 674.0000008 magnetization -0.0760021 augmentation part 200.1757869 magnetization -0.0704047 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.093769 electrons x Angstroem Tr[quadrupol] -14407.684353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction -7.258544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43190E-01 rms(broyden)= 0.43188E-01 rms(prec ) = 0.57309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 23.9265 9.5145 2.8535 2.8535 1.7641 1.7641 1.9578 1.8602 1.8602 1.2492 1.2492 0.9714 0.9714 0.7050 0.7050 0.7891 0.7891 0.7416 0.7416 0.5789 0.5789 0.5493 0.5493 0.3598 0.3598 0.3877 0.3609 0.1279 0.3214 0.3166 0.3031 0.2855 0.2684 0.2497 0.2428 0.2395 0.2339 0.2291 0.1950 0.1871 0.1614 0.1669 0.1669 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.39342379 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400903.40015043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86269758 PAW double counting = 61376.41213271 -59755.17986339 entropy T*S EENTRO = 0.00070613 eigenvalues EBANDS = -2532.21262152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96492484 eV energy without entropy = -416.96563097 energy(sigma->0) = -416.96516022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) :-0.2797205E-01 (-0.9736957E-04) number of electron 674.0000008 magnetization -0.2169489 augmentation part 200.1723663 magnetization -0.1808535 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.107180 electrons x Angstroem Tr[quadrupol] -14407.610277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction -9.575873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29819E-01 rms(broyden)= 0.29818E-01 rms(prec ) = 0.38763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 24.2542 8.2898 2.4845 2.4845 1.9251 1.9251 1.4566 1.4566 1.3319 1.3319 0.8390 0.8390 0.8353 0.8353 0.6441 0.6441 0.6449 0.6449 0.5313 0.5034 0.1085 0.3935 0.3935 0.3484 0.1623 0.1689 0.1661 0.1672 0.1947 0.1870 0.3317 0.3132 0.3132 0.2861 0.2861 0.2737 0.2289 0.2483 0.2411 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.07601644 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400905.42604854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.85367993 PAW double counting = 61375.50012504 -59754.25962930 entropy T*S EENTRO = 0.00082592 eigenvalues EBANDS = -2527.89661666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99289688 eV energy without entropy = -416.99372280 energy(sigma->0) = -416.99317219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11877 total energy-change (2. order) : 0.4047436E-01 (-0.1577872E-03) number of electron 674.0000008 magnetization -0.1687235 augmentation part 200.1624608 magnetization -0.0986510 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.147766 electrons x Angstroem Tr[quadrupol] -14408.104158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000639 eV added-field ion interaction -14.083646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16550E-01 rms(broyden)= 0.16549E-01 rms(prec ) = 0.18377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 24.1663 8.9273 2.5413 2.2482 1.9099 1.9099 1.5190 1.5190 1.4741 1.4741 0.7941 0.7941 0.8655 0.8655 0.6852 0.6852 0.6511 0.6511 0.5185 0.5185 0.1067 0.4339 0.3858 0.3858 0.1623 0.1689 0.1661 0.1673 0.1870 0.1945 0.3317 0.3186 0.3186 0.2945 0.2945 0.2721 0.2285 0.2499 0.2480 0.2415 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.56794059 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400919.45908283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.93267506 PAW double counting = 61369.84866456 -59748.56871759 entropy T*S EENTRO = 0.00115089 eigenvalues EBANDS = -2509.43380349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95242252 eV energy without entropy = -416.95357341 energy(sigma->0) = -416.95280615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10496 total energy-change (2. order) :-0.1608479E-01 (-0.3077026E-04) number of electron 674.0000008 magnetization -0.0936055 augmentation part 200.1589522 magnetization -0.0364631 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.155757 electrons x Angstroem Tr[quadrupol] -14408.107397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000710 eV added-field ion interaction -15.310035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12470E-01 rms(broyden)= 0.12469E-01 rms(prec ) = 0.13913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 24.0607 9.1020 2.6498 1.8832 1.8832 2.1249 1.5882 1.5882 1.5414 1.5414 0.7926 0.7926 0.8696 0.8696 0.7533 0.7533 0.5565 0.5565 0.6337 0.6337 0.5294 0.1028 0.3938 0.3938 0.3644 0.1622 0.1661 0.1689 0.1674 0.1946 0.1870 0.3377 0.3249 0.3191 0.3031 0.2750 0.2750 0.2630 0.2293 0.2481 0.2410 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.34148041 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400921.20927608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.92173358 PAW double counting = 61369.42047922 -59748.12843806 entropy T*S EENTRO = 0.00122411 eigenvalues EBANDS = -2506.47446078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96850731 eV energy without entropy = -416.96973143 energy(sigma->0) = -416.96891535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10830 total energy-change (2. order) :-0.1258935E-01 (-0.3017459E-04) number of electron 674.0000008 magnetization -0.0225098 augmentation part 200.1551331 magnetization 0.0161164 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.165004 electrons x Angstroem Tr[quadrupol] -14408.150038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000797 eV added-field ion interaction -16.218955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10855E-01 rms(broyden)= 0.10854E-01 rms(prec ) = 0.13714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 24.0000 9.5041 2.7708 2.2316 1.8818 1.8818 1.8129 1.8129 1.4725 1.4725 0.8275 0.8275 0.9626 0.9626 0.8101 0.8101 0.5973 0.5973 0.6281 0.6281 0.5543 0.4427 0.1028 0.3856 0.3856 0.1622 0.1689 0.1661 0.1673 0.1946 0.1870 0.3312 0.3312 0.3312 0.3065 0.3065 0.2795 0.2724 0.2291 0.2483 0.2452 0.2422 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.43247428 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400923.65754913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.91595961 PAW double counting = 61369.02578574 -59747.72391077 entropy T*S EENTRO = 0.00119177 eigenvalues EBANDS = -2503.13379846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98109666 eV energy without entropy = -416.98228843 energy(sigma->0) = -416.98149392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11715 total energy-change (2. order) :-0.2899065E-01 (-0.4402205E-04) number of electron 674.0000008 magnetization 0.0106740 augmentation part 200.1522155 magnetization 0.0282842 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.176661 electrons x Angstroem Tr[quadrupol] -14408.209355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000913 eV added-field ion interaction -16.837656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89886E-02 rms(broyden)= 0.89878E-02 rms(prec ) = 0.12467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 23.9352 10.2632 2.8449 2.2899 1.8848 1.8848 1.9600 1.9600 1.4327 1.4327 1.1219 1.1219 0.8314 0.8314 0.8321 0.8321 0.6223 0.6223 0.6559 0.6559 0.5668 0.5668 0.1030 0.3979 0.3892 0.3892 0.1622 0.1689 0.1662 0.1673 0.1870 0.1947 0.3354 0.3255 0.3255 0.3032 0.3032 0.2801 0.2723 0.2290 0.2482 0.2449 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.81365652 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400926.57002353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89551534 PAW double counting = 61368.27939515 -59746.97211614 entropy T*S EENTRO = 0.00117932 eigenvalues EBANDS = -2499.61644427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01008731 eV energy without entropy = -417.01126664 energy(sigma->0) = -417.01048042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.2149482E-01 (-0.1888092E-04) number of electron 674.0000008 magnetization 0.0287438 augmentation part 200.1514471 magnetization 0.0347253 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.182696 electrons x Angstroem Tr[quadrupol] -14408.225351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000976 eV added-field ion interaction -16.867796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83966E-02 rms(broyden)= 0.83963E-02 rms(prec ) = 0.11783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3006 16.3909 9.3300 2.5584 2.5584 1.8845 1.8845 1.4694 1.4201 1.4201 1.2637 1.0650 0.7853 0.7853 0.7027 0.7027 0.6373 0.5844 0.5844 0.5049 0.0871 0.4324 0.3916 0.3693 0.1611 0.1873 0.1669 0.1669 0.1688 0.3337 0.3337 0.3240 0.3228 0.2233 0.2286 0.2412 0.2453 0.2470 0.2960 0.2912 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.78345246 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400927.51879779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87767334 PAW double counting = 61367.30392395 -59745.99107035 entropy T*S EENTRO = 0.00119865 eigenvalues EBANDS = -2498.64671268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03158213 eV energy without entropy = -417.03278078 energy(sigma->0) = -417.03198168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8929 total energy-change (2. order) :-0.8007855E-02 (-0.7002419E-05) number of electron 674.0000008 magnetization -0.0176328 augmentation part 200.1520313 magnetization -0.0182385 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.182912 electrons x Angstroem Tr[quadrupol] -14408.227156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000979 eV added-field ion interaction -16.341997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45450E-02 rms(broyden)= 0.45447E-02 rms(prec ) = 0.63812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3186 16.9811 9.4149 2.6048 2.6048 1.8965 1.8965 1.8461 1.5584 1.5584 1.2118 1.2118 0.8371 0.8371 0.6424 0.6424 0.6607 0.5825 0.5825 0.5486 0.5167 0.0868 0.3952 0.3859 0.3755 0.3309 0.3309 0.1873 0.1611 0.1669 0.1669 0.1688 0.3235 0.3101 0.3058 0.2228 0.2285 0.2411 0.2450 0.2467 0.2746 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.30924950 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400927.22243668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86985820 PAW double counting = 61366.51544725 -59745.19683385 entropy T*S EENTRO = 0.00117647 eigenvalues EBANDS = -2499.47480116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03958998 eV energy without entropy = -417.04076645 energy(sigma->0) = -417.03998214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7952 total energy-change (2. order) :-0.2343433E-02 (-0.4005075E-05) number of electron 674.0000008 magnetization -0.0455159 augmentation part 200.1536265 magnetization -0.0375600 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.185502 electrons x Angstroem Tr[quadrupol] -14408.274522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001007 eV added-field ion interaction -16.019892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34305E-02 rms(broyden)= 0.34303E-02 rms(prec ) = 0.45201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 17.5252 9.4227 2.8131 2.5421 1.8793 1.8793 2.0475 1.6777 1.6777 1.2418 1.2418 0.8873 0.8873 0.6228 0.6228 0.6702 0.6223 0.5808 0.5808 0.5019 0.0873 0.4148 0.4148 0.3813 0.3791 0.1611 0.1669 0.1669 0.1688 0.1873 0.3303 0.3303 0.3210 0.3099 0.3021 0.2234 0.2285 0.2414 0.2484 0.2449 0.2683 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.63132644 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400927.49119687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86654955 PAW double counting = 61365.43475943 -59744.11456164 entropy T*S EENTRO = 0.00120807 eigenvalues EBANDS = -2499.52876868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04193342 eV energy without entropy = -417.04314148 energy(sigma->0) = -417.04233611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7590 total energy-change (2. order) :-0.1211981E-02 (-0.2825073E-05) number of electron 674.0000008 magnetization -0.0346657 augmentation part 200.1546092 magnetization -0.0217372 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.189619 electrons x Angstroem Tr[quadrupol] -14408.315180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001052 eV added-field ion interaction -16.375441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34894E-02 rms(broyden)= 0.34892E-02 rms(prec ) = 0.41884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 17.4843 9.4571 2.9983 2.5373 1.8971 1.8971 2.1845 1.6515 1.6515 1.2336 1.2336 0.8750 0.8750 0.7830 0.6515 0.6515 0.6570 0.5823 0.5823 0.5848 0.5140 0.0843 0.3973 0.3809 0.3809 0.3373 0.3373 0.1611 0.1669 0.1669 0.1688 0.1872 0.3223 0.3223 0.2988 0.2988 0.2215 0.2285 0.2734 0.2626 0.2412 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.27573213 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400928.29229471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86605305 PAW double counting = 61364.64136899 -59743.31922094 entropy T*S EENTRO = 0.00121948 eigenvalues EBANDS = -2498.37475369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04314540 eV energy without entropy = -417.04436488 energy(sigma->0) = -417.04355189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6936 total energy-change (2. order) :-0.5197589E-03 (-0.1532861E-05) number of electron 674.0000008 magnetization -0.0123135 augmentation part 200.1542793 magnetization -0.0022967 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.193623 electrons x Angstroem Tr[quadrupol] -14408.358607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001097 eV added-field ion interaction -16.721262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29576E-02 rms(broyden)= 0.29574E-02 rms(prec ) = 0.38853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 17.3502 9.6393 3.1707 2.5331 1.9073 1.9073 2.2554 1.6283 1.6283 1.4438 1.2027 1.2027 0.7931 0.7931 0.6625 0.6625 0.6547 0.6122 0.5706 0.5706 0.4982 0.0814 0.4289 0.4036 0.4036 0.3771 0.1612 0.1872 0.1669 0.1669 0.1688 0.3393 0.3393 0.3214 0.3164 0.3049 0.2211 0.2800 0.2729 0.2285 0.2521 0.2413 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.92986643 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400929.37696076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86790446 PAW double counting = 61364.56272958 -59743.23885904 entropy T*S EENTRO = 0.00122187 eigenvalues EBANDS = -2496.94831798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04366516 eV energy without entropy = -417.04488702 energy(sigma->0) = -417.04407245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6726 total energy-change (2. order) :-0.3519135E-03 (-0.1118568E-05) number of electron 674.0000008 magnetization 0.0044111 augmentation part 200.1536575 magnetization 0.0092278 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.195810 electrons x Angstroem Tr[quadrupol] -14408.417887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001122 eV added-field ion interaction -16.325890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17994E-02 rms(broyden)= 0.17991E-02 rms(prec ) = 0.25682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 12.6723 8.3951 2.6696 1.6906 1.6906 2.3847 2.1645 1.9222 1.9222 1.1538 1.1538 0.7687 0.7687 0.6906 0.6906 0.6291 0.6291 0.0477 0.5908 0.5272 0.5272 0.3977 0.3798 0.1878 0.1616 0.1668 0.1668 0.1687 0.3479 0.3320 0.3320 0.3081 0.3081 0.2716 0.2760 0.2290 0.2395 0.2418 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.32521385 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400930.20064521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87007845 PAW double counting = 61364.78463565 -59743.45973508 entropy T*S EENTRO = 0.00121918 eigenvalues EBANDS = -2496.52353420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04401707 eV energy without entropy = -417.04523625 energy(sigma->0) = -417.04442346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6834 total energy-change (2. order) :-0.6070037E-03 (-0.1098820E-05) number of electron 674.0000008 magnetization 0.0036526 augmentation part 200.1533341 magnetization 0.0043380 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.197529 electrons x Angstroem Tr[quadrupol] -14408.443204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001141 eV added-field ion interaction -16.469211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73239E-03 rms(broyden)= 0.73169E-03 rms(prec ) = 0.94747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2181 12.8080 8.4639 2.7526 1.6923 1.6923 2.3161 2.2005 2.2005 1.9866 1.1567 1.1567 0.7762 0.7762 0.8032 0.0484 0.7225 0.6299 0.6299 0.5861 0.5429 0.5429 0.4752 0.3948 0.1878 0.1616 0.1668 0.1668 0.1686 0.3656 0.3460 0.3366 0.3279 0.3073 0.3073 0.2287 0.2716 0.2738 0.2396 0.2418 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.18187323 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400930.83857834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87175064 PAW double counting = 61364.97884847 -59743.65368916 entropy T*S EENTRO = 0.00122476 eigenvalues EBANDS = -2495.74480396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04462407 eV energy without entropy = -417.04584883 energy(sigma->0) = -417.04503233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5775 total energy-change (2. order) :-0.2771649E-03 (-0.4551962E-06) number of electron 674.0000008 magnetization 0.0003729 augmentation part 200.1534917 magnetization 0.0008888 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.198791 electrons x Angstroem Tr[quadrupol] -14408.493122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction -15.981352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48385E-03 rms(broyden)= 0.48297E-03 rms(prec ) = 0.55855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2236 13.1849 8.4389 2.6730 2.5905 2.5905 2.2215 1.6962 1.6962 1.7154 1.2015 1.2015 1.0476 0.7696 0.7696 0.7105 0.6194 0.6194 0.6114 0.5892 0.5892 0.0491 0.4944 0.3956 0.3816 0.1878 0.1616 0.1668 0.1668 0.1686 0.3453 0.3453 0.3302 0.3079 0.3079 0.3022 0.2724 0.2707 0.2288 0.2395 0.2457 0.2418 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.66971689 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400931.24264207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87231843 PAW double counting = 61364.96136385 -59743.63687084 entropy T*S EENTRO = 0.00122467 eigenvalues EBANDS = -2495.82876245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04490124 eV energy without entropy = -417.04612591 energy(sigma->0) = -417.04530946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4336 total energy-change (2. order) :-0.1715723E-03 (-0.2024666E-06) number of electron 674.0000008 magnetization 0.0029717 augmentation part 200.1535952 magnetization 0.0038498 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.199760 electrons x Angstroem Tr[quadrupol] -14408.504090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001167 eV added-field ion interaction -16.059219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57250E-03 rms(broyden)= 0.57182E-03 rms(prec ) = 0.72783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 13.2644 8.7638 3.0249 2.4827 2.4827 2.2955 1.6876 1.6876 1.5618 1.5618 1.0651 1.0651 0.7685 0.7685 0.8355 0.6526 0.6214 0.6214 0.5928 0.5928 0.0501 0.4917 0.4432 0.3973 0.1878 0.1616 0.1668 0.1668 0.1686 0.3463 0.3463 0.3318 0.3215 0.3053 0.3053 0.2720 0.2738 0.2738 0.2291 0.2315 0.2456 0.2419 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.59183874 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400931.45401174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87223270 PAW double counting = 61364.91662657 -59743.59278585 entropy T*S EENTRO = 0.00122126 eigenvalues EBANDS = -2495.53894478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04507281 eV energy without entropy = -417.04629407 energy(sigma->0) = -417.04547990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3636 total energy-change (2. order) :-0.1074781E-03 (-0.1082939E-06) number of electron 674.0000008 magnetization 0.0027493 augmentation part 200.1535592 magnetization 0.0029187 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.200526 electrons x Angstroem Tr[quadrupol] -14408.513998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001176 eV added-field ion interaction -16.120850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38361E-03 rms(broyden)= 0.38259E-03 rms(prec ) = 0.50212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 13.3446 8.8367 2.9498 2.9498 2.5753 1.6793 1.6793 2.1442 1.7867 1.7867 1.0318 1.0318 1.0663 0.7712 0.7712 0.7407 0.6141 0.6141 0.5963 0.5963 0.5791 0.0499 0.4536 0.4233 0.3970 0.1616 0.1668 0.1668 0.1687 0.1876 0.1967 0.3515 0.3399 0.3191 0.3347 0.3100 0.3019 0.2287 0.2717 0.2729 0.2494 0.2453 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.53019900 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400931.68057910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87254486 PAW double counting = 61364.93535135 -59743.61194588 entropy T*S EENTRO = 0.00122089 eigenvalues EBANDS = -2495.25072169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04518029 eV energy without entropy = -417.04640118 energy(sigma->0) = -417.04558725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4931 total energy-change (2. order) :-0.1412801E-03 (-0.2653777E-06) number of electron 674.0000008 magnetization 0.0001305 augmentation part 200.1535272 magnetization 0.0000629 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.201583 electrons x Angstroem Tr[quadrupol] -14408.525715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001189 eV added-field ion interaction -16.205809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60541E-03 rms(broyden)= 0.60476E-03 rms(prec ) = 0.85129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 11.4210 3.5256 3.5256 2.6426 2.2409 1.3758 1.3758 1.7841 1.7841 1.2763 1.1107 1.1107 0.8510 0.8052 0.8052 0.6996 0.6037 0.6037 0.0469 0.5175 0.5175 0.4864 0.4104 0.3880 0.1614 0.1720 0.1667 0.1685 0.1812 0.3534 0.3319 0.3213 0.3049 0.3001 0.2284 0.2423 0.2428 0.2656 0.2600 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.44522722 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400931.94551777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87273359 PAW double counting = 61364.92644968 -59743.60329193 entropy T*S EENTRO = 0.00121927 eigenvalues EBANDS = -2494.90089192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04532157 eV energy without entropy = -417.04654084 energy(sigma->0) = -417.04572799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3912 total energy-change (2. order) :-0.7572700E-04 (-0.1303629E-06) number of electron 674.0000008 magnetization -0.0004862 augmentation part 200.1535568 magnetization -0.0000915 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.202133 electrons x Angstroem Tr[quadrupol] -14408.534279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001195 eV added-field ion interaction -16.250014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30595E-03 rms(broyden)= 0.30469E-03 rms(prec ) = 0.43023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0989 11.4278 3.6289 3.6289 2.7473 2.3692 1.4265 1.4265 1.8135 1.8135 1.1378 1.1378 1.1495 0.8133 0.8133 0.8854 0.8196 0.6075 0.6075 0.0469 0.5408 0.4920 0.4920 0.4840 0.3937 0.3848 0.1613 0.1720 0.1667 0.1685 0.1835 0.3507 0.3321 0.3154 0.3056 0.2981 0.2284 0.2421 0.2429 0.2656 0.2600 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.40101661 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400932.10237551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87283045 PAW double counting = 61364.89701464 -59743.57399694 entropy T*S EENTRO = 0.00122283 eigenvalues EBANDS = -2494.69985966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04539730 eV energy without entropy = -417.04662013 energy(sigma->0) = -417.04580491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3352 total energy-change (2. order) :-0.4357793E-04 (-0.5531714E-07) number of electron 674.0000008 magnetization -0.0008985 augmentation part 200.1535743 magnetization -0.0004662 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.201916 electrons x Angstroem Tr[quadrupol] -14408.908096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001193 eV added-field ion interaction -9.003280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27286E-03 rms(broyden)= 0.27139E-03 rms(prec ) = 0.37708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1032 11.4586 3.9854 3.4610 2.9353 2.3672 1.9162 1.4214 1.4214 1.6724 1.2500 1.2500 1.0556 1.0556 0.8364 0.8054 0.8054 0.0389 0.6820 0.6072 0.6072 0.5340 0.5340 0.4886 0.4217 0.3834 0.3834 0.1611 0.1721 0.1667 0.1685 0.1809 0.3494 0.2283 0.3259 0.3177 0.3031 0.2992 0.2421 0.2429 0.2603 0.2652 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.64775236 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400932.22477674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87303407 PAW double counting = 61364.88970885 -59743.56674598 entropy T*S EENTRO = 0.00122509 eigenvalues EBANDS = -2501.82438881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04544087 eV energy without entropy = -417.04666596 energy(sigma->0) = -417.04584924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2783 total energy-change (2. order) :-0.3963863E-04 (-0.2076761E-07) number of electron 674.0000008 magnetization -0.0002338 augmentation part 200.1535771 magnetization 0.0002110 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.202293 electrons x Angstroem Tr[quadrupol] -14409.065645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001197 eV added-field ion interaction -6.002232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23562E-03 rms(broyden)= 0.23397E-03 rms(prec ) = 0.30737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 11.4536 4.5534 3.3653 2.8562 2.4214 2.0115 1.4212 1.4212 1.4615 1.4615 1.2193 1.2193 1.1734 0.8681 0.7861 0.7861 0.8128 0.6191 0.6191 0.0329 0.5258 0.5258 0.4613 0.4613 0.4234 0.3826 0.3749 0.1612 0.1720 0.1667 0.1685 0.1811 0.3422 0.3181 0.3165 0.2996 0.2985 0.2282 0.2731 0.2642 0.2603 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.64879577 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400932.28718911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87311835 PAW double counting = 61364.87769523 -59743.55484950 entropy T*S EENTRO = 0.00122229 eigenvalues EBANDS = -2504.76302383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04548051 eV energy without entropy = -417.04670281 energy(sigma->0) = -417.04588794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2862 total energy-change (2. order) :-0.2605455E-04 (-0.2320278E-07) number of electron 674.0000008 magnetization -0.0004372 augmentation part 200.1535549 magnetization -0.0001998 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.202800 electrons x Angstroem Tr[quadrupol] -14409.131354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001203 eV added-field ion interaction -4.807131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57062E-03 rms(broyden)= 0.56994E-03 rms(prec ) = 0.82343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 11.4592 5.3267 3.2605 2.8108 2.8108 2.0562 1.3543 1.3543 1.5844 1.5844 1.2230 1.2230 1.1409 0.8843 0.8843 0.7771 0.7771 0.0186 0.6221 0.6221 0.5848 0.5358 0.5358 0.5028 0.4325 0.3881 0.3787 0.1610 0.1702 0.1669 0.1683 0.1793 0.1957 0.3474 0.3191 0.3191 0.2290 0.3025 0.2981 0.2429 0.2480 0.2731 0.2646 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.84389119 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400932.35192583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87322469 PAW double counting = 61364.86921891 -59743.54635143 entropy T*S EENTRO = 0.00122145 eigenvalues EBANDS = -2505.89353583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04550657 eV energy without entropy = -417.04672801 energy(sigma->0) = -417.04591372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2635 total energy-change (2. order) :-0.1521208E-04 (-0.1672742E-07) number of electron 674.0000008 magnetization 0.0000850 augmentation part 200.1535423 magnetization 0.0003395 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.203160 electrons x Angstroem Tr[quadrupol] -14409.135210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001207 eV added-field ion interaction -4.815651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60785E-03 rms(broyden)= 0.60722E-03 rms(prec ) = 0.89028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 11.4683 5.7571 3.0434 2.5113 2.5113 1.8783 1.6485 1.6485 1.5979 1.1778 1.1778 0.9841 0.8375 0.0115 0.7848 0.6976 0.6242 0.5877 0.5877 0.5685 0.4655 0.4203 0.1643 0.1672 0.1710 0.1834 0.1774 0.3836 0.3544 0.3544 0.3446 0.2281 0.3215 0.3106 0.3001 0.2427 0.2494 0.2825 0.2721 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.83536649 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400932.40995894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87328306 PAW double counting = 61364.85733807 -59743.53446962 entropy T*S EENTRO = 0.00122022 eigenvalues EBANDS = -2505.82705135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04552178 eV energy without entropy = -417.04674200 energy(sigma->0) = -417.04592852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2604 total energy-change (2. order) : 0.3591413E-06 (-0.1379328E-07) number of electron 674.0000008 magnetization 0.0000850 augmentation part 200.1535423 magnetization 0.0003395 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.203382 electrons x Angstroem Tr[quadrupol] -14409.108313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001210 eV added-field ion interaction -5.427737 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.22327799 Ewald energy TEWEN = 350995.20811698 -Hartree energ DENC = -400932.47399537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87338804 PAW double counting = 61364.85625667 -59743.53336617 entropy T*S EENTRO = 0.00122184 eigenvalues EBANDS = -2505.15105470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04552142 eV energy without entropy = -417.04674326 energy(sigma->0) = -417.04592870 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.7970 2 -73.7951 3 -73.8012 4 -73.7882 5 -73.7953 6 -73.7733 7 -73.7927 8 -73.7907 9 -73.7828 10 -73.7901 11 -73.7932 12 -73.7949 13 -73.7800 14 -73.7900 15 -73.7908 16 -73.7747 17 -74.3182 18 -74.3100 19 -74.3212 20 -74.3104 21 -74.3134 22 -74.3130 23 -74.3077 24 -74.2932 25 -74.3163 26 -74.3214 27 -74.3091 28 -74.3007 29 -74.3263 30 -74.3220 31 -74.2909 32 -74.3246 33 -74.3289 34 -74.3030 35 -74.3452 36 -74.3198 37 -74.3093 38 -74.3184 39 -74.3150 40 -74.3167 41 -74.3144 42 -74.3307 43 -74.3234 44 -74.3119 45 -74.3070 46 -74.3185 47 -74.3210 48 -74.3081 49 -73.9320 50 -73.7773 51 -74.0107 52 -73.7901 53 -73.8016 54 -73.8180 55 -73.8030 56 -73.8281 57 -73.7869 58 -73.7992 59 -73.8135 60 -73.8161 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.66471 E6 (eV) : -19.9083 E8 (eV) : -17.7564 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386657.36399385894.26349************ -266.86646 130.76211 186.55285 Hartree396906.63765396248.40001************ -136.73725 106.62928 185.18523 E(xc) -2989.70153 -2990.41498 -3009.66446 -0.47074 0.09719 -0.11014 Local ************************801588.01543 380.54168 -231.36116 -371.08472 n-local 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0.227E+01 -.353E+01 -.374E-04 -.290E-05 0.510E-02 ----------------------------------------------------------------------------------------------- -.434E+02 0.231E+02 0.325E+01 0.156E-12 -.199E-12 0.202E-10 0.434E+02 -.231E+02 -.204E+01 0.558E-03 0.212E-03 -.122E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05201 6.38765 29.05077 -0.002612 -0.000296 0.012485 9.66713 8.78576 29.04916 -0.001464 0.000636 0.005518 8.28216 6.38753 29.05181 0.001468 0.004372 0.016738 6.89548 8.78762 29.04675 -0.001200 -0.000196 0.005839 12.43878 3.98514 0.00088 0.005042 0.000223 0.025793 11.05244 1.58590 29.04828 0.003278 0.005118 0.022146 9.66741 3.98557 29.04768 0.001120 0.000619 0.011816 2.73722 1.58673 0.00032 0.004627 0.007656 0.026339 15.21033 8.78848 29.04950 -0.000842 -0.000444 0.006523 13.82386 6.38763 29.05214 -0.004456 -0.004311 0.017627 12.43871 8.78705 29.04835 0.000286 0.000037 0.009248 5.50998 6.38747 0.00058 0.001759 0.001331 0.014947 8.28253 1.58486 29.04874 0.000554 0.001980 0.017491 6.89612 3.98592 0.00040 -0.003580 0.001133 0.009879 5.50981 1.58495 0.00025 -0.008259 -0.000700 0.022447 4.12318 3.98599 29.05053 -0.005202 -0.001081 0.026879 12.43858 7.18337 2.29565 -0.001075 -0.000147 -0.048865 11.05492 4.78507 2.29411 -0.004102 -0.002214 -0.042879 9.66745 7.18500 2.30057 0.004191 -0.002501 -0.047116 13.82918 4.78214 2.30557 -0.009893 -0.001866 -0.045603 11.05148 9.58572 2.29517 0.004840 -0.001955 -0.046823 4.12387 2.38973 2.30619 0.007443 -0.008932 -0.022136 8.28347 9.58747 2.29229 0.003001 -0.000492 -0.047795 12.44977 2.39027 2.30575 -0.002388 -0.008470 -0.040442 8.28095 4.78593 2.29500 0.010503 -0.012468 -0.056270 6.89651 7.18514 2.29653 0.005425 0.000242 -0.056408 5.50680 4.78327 2.30151 0.013173 -0.000211 -0.077280 15.21060 7.18008 2.29526 -0.006038 0.016437 -0.071573 9.66931 2.38442 2.29574 0.001838 0.006417 -0.039401 13.82513 9.58703 2.29535 -0.005245 0.002587 -0.049493 6.88943 2.38762 2.29711 0.012393 -0.013869 -0.056747 16.59824 9.58729 2.29336 0.007603 0.015479 -0.059142 5.50338 3.18253 4.56198 -0.016680 0.004674 0.005435 4.12622 5.58133 4.55783 0.005557 -0.005114 0.008667 2.75642 3.18795 4.58691 -0.002799 0.005509 0.031527 12.43729 5.57913 4.55111 -0.008167 0.000842 -0.004857 6.89981 0.78190 4.54888 -0.006783 0.000674 -0.004426 11.05617 7.98145 4.54946 0.003045 0.000566 -0.009676 4.12417 0.77641 4.55131 -0.004578 -0.005291 0.006462 13.82839 7.98432 4.54386 -0.000781 0.014059 -0.023709 9.66743 5.57685 4.55401 0.003827 -0.004115 -0.007563 8.28526 3.17501 4.54200 0.012487 -0.013617 -0.039240 6.90080 5.58312 4.54787 0.018922 0.029474 -0.061354 11.05724 3.17775 4.54747 0.015449 -0.005186 -0.005743 8.28027 7.98142 4.55024 -0.000485 0.007270 -0.012051 1.35234 0.78221 4.54688 0.016309 0.013487 0.000991 5.50811 7.98683 4.54124 0.000282 0.034515 -0.051829 9.66926 0.78087 4.55350 0.010248 0.008015 -0.014339 6.91497 3.96821 6.79358 -0.017985 0.009368 0.000131 5.51574 1.55658 6.84062 -0.024748 -0.006317 0.035644 4.12285 3.98789 6.89557 -0.057276 0.033416 0.141850 8.28770 1.56897 6.85563 0.006711 -0.021774 0.024808 5.52720 6.40245 6.81902 -0.032467 0.034594 -0.005176 15.21229 8.77822 6.84629 0.000605 0.018286 0.035083 13.81263 6.39073 6.82894 -0.000310 0.025282 0.034796 12.44134 8.77413 6.84356 -0.005054 0.007101 0.038797 2.73427 1.55741 6.84436 0.011605 0.020366 0.063444 12.42445 3.97452 6.84480 0.003574 0.009440 0.056250 11.05366 1.57224 6.84619 0.006725 0.004901 0.040683 9.67586 3.97363 6.85018 0.019894 0.005869 0.030765 9.66853 8.76808 6.84447 0.000260 0.015759 0.039572 8.29099 6.37638 6.86373 0.032213 0.024543 0.041334 6.89923 8.77354 6.84317 0.011457 0.027987 0.034308 11.04994 6.37412 6.84685 0.004614 0.011005 0.039470 7.59913 3.54149 9.43644 -0.140391 -0.082671 -0.183113 7.58130 5.09302 9.17617 -1.251042 -1.299481 0.410856 5.36950 4.37405 9.36925 -0.877303 0.028508 -0.344344 4.15995 5.40145 9.32134 -0.032695 -0.379557 -0.180969 6.96337 4.29214 9.44463 1.746971 1.074736 -0.598166 4.36825 4.44522 9.19332 0.378663 0.095927 0.308812 8.74790 4.33081 11.57738 -4.580021 -0.795968 1.326218 6.57168 5.50879 11.93170 -1.883312 2.560904 0.472611 7.19093 4.25141 11.92120 6.601267 -1.512096 -1.125701 ----------------------------------------------------------------------------------- total drift: 0.000773 0.000516 -0.005184 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7102306494 eV energy without entropy= -454.7114524869 energy(sigma->0) = -454.71063793 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.201 7.790 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.790 6 0.375 0.212 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.375 0.213 7.202 7.790 9 0.375 0.213 7.204 7.792 10 0.375 0.213 7.202 7.790 11 0.375 0.213 7.202 7.791 12 0.375 0.214 7.202 7.790 13 0.375 0.213 7.203 7.791 14 0.375 0.213 7.202 7.791 15 0.375 0.213 7.202 7.790 16 0.375 0.213 7.202 7.790 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.836 25 0.366 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.199 7.838 29 0.366 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.200 7.838 32 0.365 0.273 7.195 7.834 33 0.366 0.276 7.196 7.838 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.199 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.273 7.199 7.837 42 0.367 0.276 7.197 7.840 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.838 45 0.365 0.273 7.200 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.199 7.841 48 0.366 0.274 7.199 7.839 49 0.371 0.227 7.212 7.810 50 0.375 0.213 7.210 7.798 51 0.352 0.227 7.180 7.760 52 0.376 0.216 7.206 7.798 53 0.377 0.217 7.217 7.811 54 0.376 0.216 7.202 7.794 55 0.377 0.216 7.210 7.804 56 0.376 0.217 7.201 7.794 57 0.374 0.213 7.207 7.794 58 0.375 0.214 7.206 7.795 59 0.376 0.216 7.202 7.793 60 0.377 0.218 7.205 7.799 61 0.377 0.217 7.200 7.793 62 0.378 0.218 7.208 7.804 63 0.377 0.218 7.200 7.794 64 0.377 0.217 7.200 7.794 65 1.151 0.623 0.351 2.125 66 1.062 0.536 0.294 1.892 67 1.125 0.708 0.330 2.163 68 1.160 0.610 0.341 2.112 69 0.148 0.638 0.000 0.786 70 0.147 0.637 0.000 0.784 71 0.157 0.608 0.000 0.765 72 0.154 0.630 0.000 0.785 73 0.526 0.692 0.095 1.314 -------------------------------------------------- tot 29.32 21.33 462.24 512.90 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 -0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 0.000 -0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 -0.000 -0.000 -0.000 34 -0.000 -0.000 -0.000 -0.000 35 -0.000 -0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 -0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 0.000 0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 -0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 -0.000 0.000 0.000 0.000 67 -0.000 -0.000 -0.000 -0.000 68 -0.000 0.000 -0.000 -0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6084.747 User time (sec): 5039.633 System time (sec): 1045.114 Elapsed time (sec): 6087.713 Maximum memory used (kb): 217352. Average memory used (kb): N/A Minor page faults: 490630 Major page faults: 7 Voluntary context switches: 3470